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Chemical ID: 6875352
Chemical ID:
6875352
Name [?]:
2-ethoxyethyl 2-[8-methyl-5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CCOCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
InChi [?]:
InChI=1/C21H24N2O4S/c1-5-26-10-11-27-21(25)14(3)23-12-22-19-18(20(23)24)17(15(4)28-19)16-8-6-13(2)7-9-16/h6-9,12,14H,5,10-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,10,21,2,24,26,23,27,4,5,12,25,9,19,22,18,15,14,16,7,13,11,17,8,3,6,20/E:(6,7)(8,9)/rA:28cCCOCCOCOCCNCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s9;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s19;s18;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2O4S |
All Atoms: | 52 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1515 |
Area: | 633.581 |
Solvation: | -4.68807 |
Coulombic: | -49.6444 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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